54679218 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 9 10 11 12 33 9 11 13 10 11 14 9 10 12 15 23 24 25 26 27 28 17 29 17 18 19 30 20 31 21 32 22 34 22 35 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 15 12 29 17 30 16 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8.0622 2 5.4641 3.732 2.866 2.866 4.5981 3.732 2.866 4.5981 3.732 3.732 2 5.4641 4.5981 5.4641 4.5981 5.4641 6.3301 6.3301 7.1962 7.1962 1.69 1.4631 2.31 5.1541 6.001 5.7741 5.135 4.0611 4.9272 6.3301 2.866 6.3301 7.7331 3.75 -0.75 -0.75 -3.75 0.75 -2.25 -2.25 -0.75 -1.25 -1.25 -2.75 0.25 -2.75 -2.75 0.75 2.25 1.75 3.25 1.75 3.75 2.25 3.25 -2.2131 -3.06 -3.2869 -3.2869 -3.06 -2.2131 0.44 2.06 3.56 1.13 1.37 4.37 1.94 8 8 8 8 8 8 16 16 18 19 20 21 18 19 20 21 22 22 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 536 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07338000400000000000000000000000000000000003C4000000000000000010000001E02000800000C068198243300830002008802215210008200002025000888010802C888242A8953108430002887220899070080000E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(E)-3-(4-chlorophenyl)-1-hydroxy-prop-2-enylidene]-1,3-dimethyl-hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(<I>E</I>)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(E)-3-(4-chlorophenyl)-1-oxidanyl-prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(E)-3-(4-chlorophenyl)-1-hydroxy-prop-2-enylidene]-1,3-dimethyl-barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H13ClN2O4/c1-17-13(20)12(14(21)18(2)15(17)22)11(19)8-5-9-3-6-10(16)7-4-9/h3-8,19H,1-2H3/b8-5+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CUSAQELQTSUGKW-VMPITWQZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.0563846 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H13ClN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.73 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN1C(=O)C(=C(C=CC2=CC=C(C=C2)Cl)O)C(=O)N(C1=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1C(=O)C(=C(/C=C/C2=CC=C(C=C2)Cl)O)C(=O)N(C1=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.0563846 22 0 0 0 1 1 0 0 1 -1